Related papers: Computational Investigation of Copper Phosphides a…
Layered multi-ferroic materials exhibit a variety of functional properties that can be tuned by varying the temperature and pressure. As-synthesized CuInP$_2$S$_6$ is a layered material that displays ferrielectric behavior at room…
We present a comprehensive first-principles investigation of a hypothetical cubic Pm-3m phase of the ternary hydride NaAlH3, focusing on its lattice dynamics, electronic structure, and electron-phonon-mediated superconducting properties at…
SrAl2Si2 crystallizes into either a semimetallic, CaAl2Si2-type, \alpha phase or a superconducting, BaZn2P2-type, \beta phase. We explore possible \alpha --Pc;Tc--> \beta transformations by employing pressure- and temperature-dependent…
Hf substitution stabilizes the metastable body-centered cubic (bcc) $\alpha$-UH$3$ phase in uranium hydrides, enabling systematic measurements of its magnetic, thermodynamic, and transport properties. (UH$3$)${1-x}$Hf$x$ hydrides ($x =…
We report thermodynamic and transport properties, and also theoretical calculations, for Cu-based compound Ca2Cu6P5 and compare with CaCu(2-x)P2. Both materials have layers of edge-sharing copper pnictide tetrahedral CuP4, similar to Fe-As…
The transition temperature between the low-temperature alpha phase of tin to beta tin is close to the room temperature (Tab =13C), and the difference in cohesive energy of the two phases at 0 K of about dEcoh=0.02 eV/atom is at the limit of…
Research over the years has shown that the formation of the Fe$_3$Si phase in FINEMET (Fe-Si-Nb-B-Cu) alloys leads to superior soft magnetic properties. In this work, we use a CALPHAD approach to derive Fe-Si phase diagrams to identify the…
The unified 3D phase-field model for the description of the lithium-ion cell as a whole is developed. The model takes into account the realistic distribution of particles in porous electrodes, percolative transport of ions, and the…
The development of reversible hydrogen storage materials has become crucial for enabling carbon-neutral energy systems. Based on this, the present work investigates the hydrogen storage on the sodium-decorated P-C$_3$N (Na@P-C$_3$N), a…
Borophene, the boron atom analogue to graphene, being atomic thick have been just recently experimentally fabricated. In this work, we employ first-principles density functional theory calculations to investigate the interaction of Ca, Mg,…
The atomic and electronic structure of the p-type transparent amorphous semiconductor CuI is calculated by ab-initio molecular dynamics. It is found to consist of a random tetrahedrally bonded network. The hole effective mass is found to be…
Transition metal dichalcogenides like MoS2 can exist many phases like the semiconducting 2H and the metallic 1T phases which have shown intriguing properties for energy and electrocatalytic applications. However, the 2H and 1T phases…
Recent experiments showed the distinct observations on the transition metal ditelluride NiTe$_2$ under pressure: one reported a superconducting phase transition at 12 GPa, whereas another observed a sign reversal of Hall resistivity at 16…
Pb-based compounds have garnered considerable theoretical and experimental attention due to their promising potential in energy-related applications. In this study, we explore the glass-like alkali metal lead oxides X$_2$PbO$_3$ (X=Li, Na,…
The efficient energy storage devices are crucial to meet the soaring global energy demand for sustainable future. Recently, the sodium-ion batteries (SIBs) have emerged as one of the excellent cost effective solution due to the uniform…
The high strength of structural aluminium alloys depends strongly on the controlled precipitation of specific intermetallic phases, whose identity and crystal structure can be difficult to predict. Here, we investigate the Al-Pt system,…
Hydrogen-rich compounds have been extensively studied both theoretically and experimentally in the quest for novel high-temperature superconductors. Reports on sulfur-hydride attaining metallicity under pressure and exhibiting…
Heat capacity measurements of the delta-phase stabilized alloy Pu-Al suggest that strong electron-phonon coupling is required to explain the moderate renormalization of the electronic density of states near the Fermi energy. We calculate…
Heterogeneities in lithium ion batteries can be significant factors in electrode under utilisation and degradation while charging. Bilayer electrodes have been proposed as a convenient and scalable way to homogenise the electrode response.…
Selecting materials for hybrid cathodes for batteries, which combine intercalation and conversion materials, has gained interest due to their unique synergistic properties, which are not achievable by homogeneous materials. Here, we present…